2-amino-4-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)phenol

C16H16BrN3O — CID 136872096

IUPAC2-amino-4-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)phenol
SMILESCC(C)n1c(-c2ccc(O)c(N)c2)nc2cc(Br)ccc21
InChIInChI=1S/C16H16BrN3O/c1-9(2)20-14-5-4-11(17)8-13(14)19-16(20)10-3-6-15(21)12(18)7-10/h3-9,21H,18H2,1-2H3
InChIKeyWYWGXQHQRRHEQB-UHFFFAOYSA-N
MW346.23 g/mol
LogP4.33
Rot. Bonds2

About 2-amino-4-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)phenol

2-amino-4-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)phenol (PubChem CID 136872096) has the molecular formula C16H16BrN3O and a molecular weight of 346.23 g/mol. Its IUPAC name is 2-amino-4-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)phenol.

Molecular Properties

Compound Name2-amino-4-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)phenol
PubChem CID136872096
Molecular FormulaC16H16BrN3O
Molecular Weight346.23 g/mol
Exact Mass345.05
IUPAC Name2-amino-4-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)phenol
SMILESCC(C)n1c(-c2ccc(O)c(N)c2)nc2cc(Br)ccc21
InChIInChI=1S/C16H16BrN3O/c1-9(2)20-14-5-4-11(17)8-13(14)19-16(20)10-3-6-15(21)12(18)7-10/h3-9,21H,18H2,1-2H3
InChIKeyWYWGXQHQRRHEQB-UHFFFAOYSA-N
XLogP4.33
TPSA64.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)phenol
CID 136872091
2-amino-4-(1-propan-2-ylbenzimidazol-2-yl)phenol
CID 136872074
5-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)pyridin-3-ol
CID 63850340
2-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)-6-methylaniline
CID 60783324
2-fluoro-4-(5-fluoro-1-propan-2-ylbenzimidazol-2-yl)aniline
CID 63188091
2-amino-4-(5-fluoro-1-methylbenzimidazol-2-yl)phenol
CID 136872083
2-methoxy-4-(5-methyl-1-propan-2-ylbenzimidazol-2-yl)aniline
CID 82333398
2-amino-5-(5-bromo-1-cyclopropylbenzimidazol-2-yl)phenol
CID 60837055
5-bromo-2-(1-chloroethyl)-1-propan-2-ylbenzimidazole
CID 43666134
2-[3-(difluoromethyl)phenyl]-6-methyl-1-propan-2-ylbenzimidazol-5-amine
CID 138710249
4-(5-bromo-1-cyclopropylbenzimidazol-2-yl)-2-methylphenol
CID 136751399
ethyl 2-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)butanoate
CID 79480803

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)phenol?
The IUPAC name of 2-amino-4-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)phenol (CID 136872096) is 2-amino-4-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)phenol.
What is the SMILES notation for 2-amino-4-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)phenol?
The canonical SMILES for 2-amino-4-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)phenol is CC(C)n1c(-c2ccc(O)c(N)c2)nc2cc(Br)ccc21.
What is the InChIKey of 2-amino-4-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)phenol?
The InChIKey is WYWGXQHQRRHEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O/c1-9(2)20-14-5-4-11(17)8-13(14)19-16(20)10-3-6-15(21)12(18)7-10/h3-9,21H,18H2,1-2H3.
What are the key properties of 2-amino-4-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)phenol?
2-amino-4-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)phenol has a molecular weight of 346.23 g/mol, XLogP of 4.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)phenol is sourced from PubChem (CID 136872096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).